CAS RN: 186371-96-0
FUDAEUIGIJZUAY-UMIRZPQISA-N
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260218 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS186371-96-0
- Purity/Analytical Methods: >99.0%
186371-96-0 / ethyl (E)-3-[1-[(E,1R,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropyl]prop-2-enoate
Basic Information
CAS
186371-96-0
Multi CAS
No
Molecular Formula
C32H46O5
Molecular Weight
510.700000
Exact Mass
510.334525
SMILES
CCOC(=O)/C=C/C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C)O
InChI
InChI=1S/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14+,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
InChIKey
FUDAEUIGIJZUAY-UMIRZPQISA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.66
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
146.48
TPSA
86.99
LogP / Solubility
WLOGP
5.58
MLOGP
4.95
XLogP3
4.8
Consensus LogP
5.11
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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